1203912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 21 38 21 7 11 29 13 20 6 7 8 23 9 10 24 13 25 12 26 27 11 14 12 28 15 30 17 16 31 18 32 18 21 19 33 34 22 35 22 36 37 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 5 6 7 8 23 1 1 6 5 10 9 24 2 1 7 3 13 5 25 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 5.6648 5.5797 -0.6179 -3.2538 -1.0828 0.4184 -1.494 -1.3174 1.3109 0.6712 0.7585 -0.2739 -2.9603 2.7082 1.6226 3.55 -3.9045 3.0072 -5.2383 -4.5606 4.9932 -5.5811 -1.6665 0.5497 -1.3469 -1.1673 -2.3237 1.5287 -0.9531 -0.272 3.1307 1.2169 -3.6278 3.6223 -6.0093 -4.7752 -6.6142 6.6369 -1.4779 0.6633 -1.072 -0.8253 1.2963 1.5457 -0.1648 1.8571 0.3735 2.7553 -0.8647 2.9202 -0.4125 0.5174 -1.9024 -0.5327 -0.21 -1.7398 -0.4467 -1.0451 -0.3625 -0.8724 1.9277 1.7841 -0.3893 1.1153 2.2774 3.4044 -2.0031 3.7072 1.4656 -2.8583 0.1244 -2.5834 -0.299 -1.3756 -1.0627 -1.3526 0.295 -0.4631 0.0813 0.9136 -0.4149 -0.7032 -0.6462 1.0016 -0.3454 0.1564 0.0388 1.0876 -0.3393 -0.4074 0.4238 -0.046 -1.3321 0.379 -1.0185 1.1815 -0.1023 0.26 -1.105 -1.7656 -1.7128 1.7926 1.0933 0.0464 0.3029 1.8272 -0.7338 0.7492 -2.3261 0.6791 -1.7688 2.1924 0.527 0.2539 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00125EC800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.5791 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.028 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18339663177488569831 1100329 8 18267585882557312194 11045515 52 18260263031942391213 11135609 187 18117284864034960316 11265709 11 18343021090432330833 11796584 16 17385438830348476019 12166972 35 17822295674015973780 12236239 1 17846780728256184279 12516196 113 18343298188741979535 12553582 1 18343007900540175303 12760667 363 18411134693306445998 12788726 201 18338229354201728570 13134695 92 18343015644756768949 13140716 1 18196093475997669202 13544653 18 18410293588448993247 13862211 1 18411696590982349942 13899415 154 18342465875614484080 14347332 77 18127131871192903766 14787075 74 18334859441568215602 14955137 171 18201448024821627271 15196674 1 18336264540182243172 15927050 60 17693659629494962620 17492 89 18122622756701184042 1813 80 18060149733906764597 18222031 100 18131056152350407015 18785283 64 17972036113344912421 200 152 18409727348381818087 20510252 161 18270963432259628208 21029758 11 18412541024380895665 21049683 271 18188216532042476253 21250096 35 18411696582608407179 21267235 1 18409736144754681502 21641784 216 18188225216561301252 21792934 111 18341036450653949400 22182313 1 18193247836873879212 23175994 123 18410014342824059741 23352939 185 18131915974801716048 23402539 116 18202278082927658375 23536379 177 15791725295808903054 23557571 272 18130228155775508422 23559900 14 17895751919890667901 23569914 152 17045686159336181943 25147074 1 18270982205346271673 26918003 58 18187083953450542075 283562 15 18338234851986694400 2871803 45 18260545593951593462 312423 11 18193000322836236282 314173 85 18131639967091279093 314194 84 18411979178371498959 345986 75 18272080553063388363 404807 14 15002988246307403248 5104073 3 18268423543562442986 5283173 99 17677040235962425125 5486654 2 18336551603170115718 5895379 119 15696906742209632233 7471813 234 17988352763291164093 7495541 125 18188498003003378179 8863177 126 18044103577834943467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 11.17 2.39 1.04 0.72 1.79 0.03 -6.09 -0.63 0.82 0.75 -0.98 0.12 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 959.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.65 10 -0.29 11 0.1 12 -0.29 13 0.17 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.63 22 -0.15 28 0.15 29 0.4 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.62 6 0.28 7 0.51 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 3 1 2 21 anion 5 5 6 8 10 12 rings 6 3 5 6 7 9 11 rings 6 4 13 17 19 20 22 rings 6 9 11 14 15 16 18 rings 22 3 3 0 0 0 0 0 1 2